MassBank Record: ET180806



 SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180806
RECORD_TITLE: SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 1808

CH$NAME: SPI_314.2691_12.0 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H35NO3 CH$EXACT_MASS: 313.2617 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 314.269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-0uk9-9800000000-a3175829572d3f604c6d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.44 57.07 C4H9+ 1 57.0699 1.63 58.0652 C3H8N+ 1 58.0651 1.11 67.0543 C5H7+ 1 67.0542 0.65 70.0648 C4H8N+ 1 70.0651 -4.08 72.0808 C4H10N+ 1 72.0808 0.61 81.0699 C6H9+ 1 81.0699 -0.33 83.0492 C5H7O+ 1 83.0491 0.95 84.0809 C5H10N+ 1 84.0808 1 86.0962 C5H12N+ 1 86.0964 -2.39 98.0969 C6H12N+ 1 98.0964 4.73 100.1121 C6H14N+ 1 100.1121 0.74 102.0913 C5H12NO+ 1 102.0913 -0.69 126.1277 C8H16N+ 1 126.1277 -0.13 144.1384 C8H18NO+ 1 144.1383 0.83 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0495 7975 28 57.07 4027.6 14 58.0652 125980.9 448 67.0543 4430.1 15 70.0648 1068 3 72.0808 165862.4 589 81.0699 1414.2 5 83.0492 1252.7 4 84.0809 12150.3 43 86.0962 3611.7 12 98.0969 1113.7 3 100.1121 280873.1 999 102.0913 10795.6 38 126.1277 3195.4 11 144.1384 23033.6 81 //